Re: [AMBER] Parameterize small molecules with CGenFF in Amber

From: Pengfei Li <>
Date: Wed, 17 Nov 2021 19:06:43 -0600

Hi Amy,

To my knowledge, the quick answer is no. Amber only supports parameterization for small molecules using GAFF. So it seems like you need to assign the atom types and a PSF file beforehand.


> On Nov 17, 2021, at 1:56 PM, He, Amy <> wrote:
> Dear Amber experts,
> I’m using Amber 20 and I was wondering whether there’s a tool/program to generate input files for small molecules using CGenFF (CHARMM General Force Field) in Amber. I tried to look up the default database of “leap” and “chamber”, but I couldn’t find the parameter set.
> Could you please tell me if there’s any way to parameterize small molecules with CGenFF in Amber? Is ParmED able to do that, or do we still need to assign the atom types and a PSF file beforehand?
> Thank you for your time and kind advice in advance!
> Many Thanks,
> Amy
> --
> Amy He
> Chemistry Graduate Teaching Assistant
> Hadad Research Group
> Ohio State University
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Received on Wed Nov 17 2021 - 17:30:02 PST
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